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41107-56-6 molecular structure
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1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 150488
Molecular Formular: C9H11FN2O4
Molecular Mass: 230.1930432
Monoisotopic Mass: 230.07028506
SMILES and InChIs

SMILES:
c1cn(c(=O)[nH]c1=O)[C@H]1C[C@@H]([C@H](O1)CO)F
Canonical SMILES:
OC[C@H]1O[C@H](C[C@@H]1F)n1ccc(=O)[nH]c1=O
InChI:
InChI=1S/C9H11FN2O4/c10-5-3-8(16-6(5)4-13)12-2-1-7(14)11-9(12)15/h1-2,5-6,8,13H,3-4H2,(H,11,14,15)/t5-,6+,8+/m0/s1
InChIKey:
BKIUEHLYJFLWPK-SHYZEUOFSA-N

Cite this record

CBID:150488 http://www.chembase.cn/molecule-150488.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrimidine-2,4-dione
Synonyms
3′-Fluoro-2′,3′-dideoxyuridine
2′,3′-Dideoxy-3′-fluorouridine
3′-氟-2′,3′-二脱氧尿苷
2′,3′-二脱氧-3′-氟尿苷
CAS Number
41107-56-6
EC Number
415-360-8
MDL Number
MFCD00192015
Beilstein Number
6064366
PubChem SID
24862819
162244649
24864537
PubChem CID
162450

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 162450 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.45574  H Acceptors
H Donor LogD (pH = 5.5) -0.62355983 
LogD (pH = 7.4) -0.6272719  Log P -0.6235123 
Molar Refractivity 49.3628 cm3 Polarizability 19.351562 Å3
Polar Surface Area 78.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
184-188 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +10.5±1.0°, c = 1% in 0.5 M NaOH expand Show data source
[α]20/D +10.5°, c = 0.5 in 1 M NaOH expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
68 expand Show data source
Safety Statements
22-36/37 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H341 expand Show data source
GHS Precautionary statements
P281 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Eyeshields, Gloves expand Show data source
Purity
≥90% (HPLC) expand Show data source
95% expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C9H11FN2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 393711 external link
Packaging
25, 100 mg in glass bottle
Sigma Aldrich - 36768 external link
Other Notes
Exhibits anti-retrovirus activity1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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